Happy new year! Since February 2014, some FightAIDS@Home experiments have been using
AutoDock Flexible Vina.
Note: one AutoDock "batch" involves docking ~1,000 compounds, while one AD Vina batch involves docking ~10,000 compounds.

Experiments 115 to 120 (AD Vina), 100% completed

Experiments 115 through 120 target the active site of HIV protease. These experiments involve screening 6 libraries (Full NCI,
Enamine, ChemBridge, Asinex,
Vitas-M and Maybridge). These experiments will help distinguish better
sites of among a group of receptor structures even within the same structure. Potentially important molecules (in these cases: water and/or chloride ion) found in the original structures are left in different combinations to produce varied models for HIV protease.

TARGET: active site of PR

AD Exp. 115AD Vina Exp. 61

AD Exp. 116AD Vina Exp. 62

AD Exp. 117AD Vina Exp. 63

AD Exp. 118AD Vina Exp. 64

AD Exp. 119AD Vina Exp. 65

AD Exp. 120AD Vina Exp. 66

Receptor Structure

Full NCI

Enamine

ChemBridge

Asinex

Vitas-M

Maybridge

PDB 1ZTZ, Active Site

396767-396798

405326-405560

468641-468742

496019-496069

509708-509858

550316-550323

PDB 3I8Wa, Active Site

396799-396830

405561-405795

468743-468844

496070-496120

509859-510009

550324-550331

PDB 3I8Wb, Active Site

396831-396862

405796-406030

468845-468946

496121-496171

510010-510160

550332-550339

PDB 3KF0, Active Site

396863-396894

406031-406265

468947-469048

496172-496222

510161-510311

550340-550347

PDB 3KF0 with water, Active Site

396895-396926

406266-406500

469049-469150

496223-496273

510312-510462

550348-550355

PDB 3KFN, Active Site

396927-396958

406501-406735

469151-469252

496274-496324

510463-510613

550356-550363

PDB 3KFN with water, Active Site

396959-396990

406736-406970

469253-469354

496325-496375

510614-510764

550364-550371

PDB 3KFP, Active Site

396991-397022

406971-407205

469355-469456

496376-496426

510765-510915

550372-550379

PDB 3KFP with water, Active Site

397023-397054

407206-407440

469457-469558

496427-496477

510916-511066

550380-550387

PDB 3KFR, Active Site

397055-397086

407441-407675

469559-469660

496478-496528

511067-511217

550388-550395

PDB 3KFR with water, Active Site

397087-397118

407676-407910

469661-469762

496529-496579

511218-511368

550396-550403

PDB 3KFS, Active Site

397119-397150

407911-408145

469763-469864

496580-496630

511369-511519

550404-550411

PDB 3KFS with water, Active Site

397151-397182

408146-408380

469865-469966

496631-496681

511520-511670

550412-550419

PDB 3T11a, Active Site

397183-397214

408381-408615

469967-470068

496682-496732

511671-511821

550420-550427

PDB 3T11a with chloride, Active Site

397215-397246

408616-408850

470069-470170

496733-496783

511822-511972

550428-550435

PDB 3T11a with water, Active Site

397247-397278

408851-409085

470171-470272

496784-496834

511973-512123

550436-550443

PDB 3T11a with chloride and water, Active Site

397279-397310

409086-409320

470273-470374

496835-496885

512124-512274

550444-550451

PDB 3T11b, Active Site

397311-397342

409321-409555

470375-470476

496886-496936

512275-512425

550452-550459

PDB 3T11b with chloride, Active Site

397343-397374

409556-409790

470477-470578

496937-496987

512426-512576

550460-550467

PDB 3T11b with water, Active Site

397375-397406

409791-410025

470579-470680

496988-497038

512577-512727

550468-550475

PDB 3T11b with chloride and water, Active Site

397407-397438

410026-410260

470681-470782

497039-497089

512728-512878

550476-550483

PDB 4DQG, Active Site

397439-397470

410261-410495

470783-470884

497090-497140

512879-513029

550484-550491

PDB 4DQG with water, Active Site

397471-397502

410496-410730

470885-470986

497141-497191

513030-513180

550492-550499

PDB 4E43a, Active Site

397503-397534

410731-410965

470987-471088

497192-497242

513181-513331

550500-550507

PDB 4E43a with water, Active Site

397535-397566

410966-411200

471089-471190

497243-497293

513332-513482

550508-550515

PDB 4E43b, Active Site

397567-397598

411201-411435

471191-471292

497294-497344

513483-513633

550516-550523

PDB 4E43b with water, Active Site

397599-397630

411436-411670

471293-471394

497345-497395

513634-513784

550524-550531

COMPLETION

100%

100%

100%

100%

100%

100%

Experiments 109 to 114 (AutoDock), 100% completed

Experiments 109 through 114 target the LEDGF site of HIV integrase. These experiments involve screening 6 libraries (Full NCI,
Enamine, ChemBridge, Asinex,
Vitas-M and Maybridge). These experiments will help distinguish better
sites of among a group of receptor structures even within the same structure. To help read structures in the table below, the "a" and "b" after the 4-character PDB ID designate
those receptor structures with alternate residue positions, while the "a" and "b" with the sites (FBP, LEDGF, Y3) designate different sites for the same symmetric structure of HIV IN.

TARGET: LEDGFa Site of HIV Integrase

AD Exp. 109

AD Exp. 110

AD Exp. 111

AD Exp. 112

AD Exp. 113

AD Exp. 114

Receptor Structure

Full NCI

Enamine

ChemBridge

Asinex

Vitas-M

Maybridge

PDB 4GVMa, LEDGFa Site

374019-374335

381371-383715

377315-378328

375287-375793

390751-392254

373711-373787

PDB 4GVMb, LEDGFa Site

374336-374652

383716-386060

378329-379342

375794-376300

392255-393758

373788-373864

PDB 4GW6a, LEDGFa Site

374653-374969

386061-388405

379343-380356

376301-376807

393759-395262

373865-373941

PDB 4GW6b, LEDGFa Site

374970-375286

388406-390750

380357-381370

376808-377314

395263-396766

373942-374018

COMPLETION

100%

100%

100%

100%

100%

100%

Experiments 103 to 108 (AD Vina), 100% completed

Experiments 103 through 108 target allosteric sites of HIV integrase (FBP, LEDGF, and Y3 (under the 140s residues loop) sites). These experiments involve screening 6 libraries (Full NCI,
Enamine, ChemBridge, Asinex,
Vitas-M) and Maybridge with AD Vina against
various (receptor) structures from the PDB. These experiments complement Experiments 47 - 51, 91 - 96; however, these experiments will help distinguish better
sites of among a group of receptor structures even within the same structure. For example, the HIV receptor structure containing the allosteric sites actually contains 2 sites for each of FBP,
LEDGF, and Y3 pockets due to the symmetric nature of the HIV IN catalytic core domain (CCD). To help read structures in the table below, the "a" and "b" after the 4-character PDB ID designate
those receptor structures with alternate residue positions, while the "a" and "b" with the sites (FBP, LEDGF, Y3) designate different sites for the same symmetric structure of HIV IN.

Results of these FightAIDS@Home experiments
are available to the public as raw, unprocessed AutoDock dlg files upon request.
E-mail Dr. Daniel N. Santiago = dsantiag ]~[ scripps . edu (use the @ symbol to replace the ]~[ and remove the spaces) for further information. Please
include the phrase "FAAH data" in the subject line of your e-mail.
Since the amount of data is on the order of many terabytes, you will need to provide
suitable media (such as external hard drives) for receiving a copy of these results.

Created by Dr. Garrett M. Morris and
curated by Dr. Alex L. Perryman from 2007 to August, 2013. Now curated by Dr. Daniel N. Santiago. The
HIVE logo above was created by Dr. Stefano Forli.
Last modified: 12/09/2014 by Daniel N. Santiago, Ph.D.